5,6-difluorohexyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate

C22H32F2N2O5 — CID 155543782

IUPAC5,6-difluorohexyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
SMILESO=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCCC(F)CF)cc1)NO
InChIInChI=1S/C22H32F2N2O5/c23-16-18(24)7-5-6-14-31-22(29)15-17-10-12-19(13-11-17)25-20(27)8-3-1-2-4-9-21(28)26-30/h10-13,18,30H,1-9,14-16H2,(H,25,27)(H,26,28)
InChIKeyWFGVHHCYACLOTG-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.03
Rot. Bonds16

About 5,6-difluorohexyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate

5,6-difluorohexyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate (PubChem CID 155543782) has the molecular formula C22H32F2N2O5 and a molecular weight of 442.50 g/mol. Its IUPAC name is 5,6-difluorohexyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Name5,6-difluorohexyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
PubChem CID155543782
Molecular FormulaC22H32F2N2O5
Molecular Weight442.50 g/mol
Exact Mass442.23
IUPAC Name5,6-difluorohexyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
SMILESO=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCCC(F)CF)cc1)NO
InChIInChI=1S/C22H32F2N2O5/c23-16-18(24)7-5-6-14-31-22(29)15-17-10-12-19(13-11-17)25-20(27)8-3-1-2-4-9-21(28)26-30/h10-13,18,30H,1-9,14-16H2,(H,25,27)(H,26,28)
InChIKeyWFGVHHCYACLOTG-UHFFFAOYSA-N
XLogP4.03
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluorohexyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The IUPAC name of 5,6-difluorohexyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate (CID 155543782) is 5,6-difluorohexyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate.
What is the SMILES notation for 5,6-difluorohexyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The canonical SMILES for 5,6-difluorohexyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate is O=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCCC(F)CF)cc1)NO.
What is the InChIKey of 5,6-difluorohexyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The InChIKey is WFGVHHCYACLOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N2O5/c23-16-18(24)7-5-6-14-31-22(29)15-17-10-12-19(13-11-17)25-20(27)8-3-1-2-4-9-21(28)26-30/h10-13,18,30H,1-9,14-16H2,(H,25,27)(H,26,28).
What are the key properties of 5,6-difluorohexyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
5,6-difluorohexyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate has a molecular weight of 442.50 g/mol, XLogP of 4.03, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluorohexyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate is sourced from PubChem (CID 155543782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).